3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 768213
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-28-15-14-26-13-11-19(17-26)16-24-22(27)25-21-9-6-18(7-10-21)5-8-20-4-2-3-12-23-20/h2-10,12,19H,11,13-17H2,1H3,(H2,24,25,27)/b8-5+
• InChIKey: NRXCRZKMIAEOEQ-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.644199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71732545
• LogD (pH = 7.4): 0.9726172
• Log P: 2.494336
• 摩尔折射率: 113.958 cm^3
• 极化性: 43.01144 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.14
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8